[4-[[(2S)-2-[[(2S)-2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[1-[[1-[[(5S)-1-[2-[(2R)-3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C68H103Br2N9O14 — CID 144771586

About [4-[[(2S)-2-[[(2S)-2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[1-[[1-[[(5S)-1-[2-[(2R)-3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[1-[[1-[[(5S)-1-[2-[(2R)-3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 144771586) has the molecular formula C68H103Br2N9O14 and a molecular weight of 1430.43 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[1-[[1-[[(5S)-1-[2-[(2R)-3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[1-[[1-[[(5S)-1-[2-[(2R)-3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 144771586
• Molecular Formula: C68H103Br2N9O14
• Molecular Weight: 1430.43 g/mol
• Exact Mass: 1427.60
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[1-[[1-[[(5S)-1-[2-[(2R)-3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C(Br)=C(Br)C1=O)C(C)C)C(=O)Nc1ccc(COC(=O)N(C)C(C(=O)NC(C(=O)N(C)C(C(CC(=O)N2CCCC2C(OC)[C@@H](C)C(=O)NC(C)C(O)c2ccccc2)OC)[C@@H](C)CC)C(C)C)C(C)C)cc1
• InChI: InChI=1S/C68H103Br2N9O14/c1-16-18-28-48(73-63(85)55(39(3)4)74-51(80)30-23-20-24-35-79-65(87)53(69)54(70)66(79)88)62(84)72-47-33-31-45(32-34-47)38-93-68(90)77(13)57(41(7)8)64(86)75-56(40(5)6)67(89)76(12)58(42(9)17-2)50(91-14)37-52(81)78-36-25-29-49(78)60(92-15)43(10)61(83)71-44(11)59(82)46-26-21-19-22-27-46/h19,21-22,26-27,31-34,39-44,48-50,55-60,82H,16-18,20,23-25,28-30,35-38H2,1-15H3,(H,71,83)(H,72,84)(H,73,85)(H,74,80)(H,75,86)/t42-,43+,44?,48-,49?,50?,55-,56?,57?,58?,59?,60?/m0/s1
• InChIKey: AOUCMGMCKBWAFT-FRQXPHCUSA-N
• XLogP: 8.26
• TPSA: 291.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1430.43
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[1-[[1-[[(5S)-1-[2-[(2R)-3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[1-[[1-[[(5S)-1-[2-[(2R)-3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 144771586) is [4-[[(2S)-2-[[(2S)-2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[1-[[1-[[(5S)-1-[2-[(2R)-3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[1-[[1-[[(5S)-1-[2-[(2R)-3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[1-[[1-[[(5S)-1-[2-[(2R)-3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C(Br)=C(Br)C1=O)C(C)C)C(=O)Nc1ccc(COC(=O)N(C)C(C(=O)NC(C(=O)N(C)C(C(CC(=O)N2CCCC2C(OC)[C@@H](C)C(=O)NC(C)C(O)c2ccccc2)OC)[C@@H](C)CC)C(C)C)C(C)C)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[1-[[1-[[(5S)-1-[2-[(2R)-3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is AOUCMGMCKBWAFT-FRQXPHCUSA-N. The full InChI is InChI=1S/C68H103Br2N9O14/c1-16-18-28-48(73-63(85)55(39(3)4)74-51(80)30-23-20-24-35-79-65(87)53(69)54(70)66(79)88)62(84)72-47-33-31-45(32-34-47)38-93-68(90)77(13)57(41(7)8)64(86)75-56(40(5)6)67(89)76(12)58(42(9)17-2)50(91-14)37-52(81)78-36-25-29-49(78)60(92-15)43(10)61(83)71-44(11)59(82)46-26-21-19-22-27-46/h19,21-22,26-27,31-34,39-44,48-50,55-60,82H,16-18,20,23-25,28-30,35-38H2,1-15H3,(H,71,83)(H,72,84)(H,73,85)(H,74,80)(H,75,86)/t42-,43+,44?,48-,49?,50?,55-,56?,57?,58?,59?,60?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[1-[[1-[[(5S)-1-[2-[(2R)-3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[(2S)-2-[[(2S)-2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[1-[[1-[[(5S)-1-[2-[(2R)-3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1430.43 g/mol, XLogP of 8.26, 37 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[1-[[1-[[(5S)-1-[2-[(2R)-3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 144771586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).